Information card for entry 4128500

Structure parameters

• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: O1CCO[C@@]2([C@H]1N(C(=O)C)c1ccccc21)C.O1CCO[C@]2([C@@H]1N(C(=O)C)c1ccccc21)C
• Title of publication: Electrochemical Dearomative 2,3-Difunctionalization of Indoles.
• Authors of publication: Wu, Ju; Dou, Yingchao; Guillot, Régis; Kouklovsky, Cyrille; Vincent, Guillaume
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 7
• Pages of publication: 2832 - 2837
• a: 15.1003 ± 0.001 Å
• b: 8.7723 ± 0.0006 Å
• c: 8.7236 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1155.57 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No